[1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium

C41H76NO7+ — CID 138119511

About [1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium (PubChem CID 138119511) has the molecular formula C41H76NO7+ and a molecular weight of 695.06 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium
• PubChem CID: 138119511
• Molecular Formula: C41H76NO7+
• Molecular Weight: 695.06 g/mol
• Exact Mass: 694.56
• IUPAC Name: [1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCC
• InChI: InChI=1S/C41H75NO7/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-28-30-32-40(44)49-37(35-47-34-33-38(41(45)46)42(3,4)5)36-48-39(43)31-29-27-25-15-13-11-9-7-2/h14,16,18-19,37-38H,6-13,15,17,20-36H2,1-5H3/p+1/b16-14-,19-18-
• InChIKey: ALNFABKHKGRTNJ-JHHNDBJRSA-O
• XLogP: 10.13
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.06
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium (CID 138119511) is [1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium?

The InChIKey is ALNFABKHKGRTNJ-JHHNDBJRSA-O. The full InChI is InChI=1S/C41H75NO7/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-26-28-30-32-40(44)49-37(35-47-34-33-38(41(45)46)42(3,4)5)36-48-39(43)31-29-27-25-15-13-11-9-7-2/h14,16,18-19,37-38H,6-13,15,17,20-36H2,1-5H3/p+1/b16-14-,19-18-.

What are the key properties of [1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium has a molecular weight of 695.06 g/mol, XLogP of 10.13, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-undecanoyloxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 138119511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).